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Summary Geometry Related PDB entries

ZT3

Summary

Name:	N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide
Formula:	C25 H28 N4 O
Formal charge:	0
Formula weight:	400.516 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(4-~{tert}-butylphenyl)-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1ccc(cc1)NC(=O)N1Cc2cccnc2Nc2ccc(C)c(C)c21
InChI	InChI	1.06	InChI=1S/C25H28N4O/c1-16-8-13-21-22(17(16)2)29(15-18-7-6-14-26-23(18)28-21)24(30)27-20-11-9-19(10-12-20)25(3,4)5/h6-14H,15H2,1-5H3,(H,26,28)(H,27,30)
InChIKey	InChI	1.06	RHGZKBFOWYGLDJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2Nc3ncccc3CN(C(=O)Nc4ccc(cc4)C(C)(C)C)c2c1C
SMILES	CACTVS	3.385	Cc1ccc2Nc3ncccc3CN(C(=O)Nc4ccc(cc4)C(C)(C)C)c2c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1C)N(Cc3cccnc3N2)C(=O)Nc4ccc(cc4)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1C)N(Cc3cccnc3N2)C(=O)Nc4ccc(cc4)C(C)(C)C

227111

数据于2024-11-06公开中

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